65076
  -OEChem-05302104182D

 78 81  0     1  0  0  0  0  0999 V2000
    3.4022   -2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6056   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2484    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1840    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2045    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0798    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
 26  2  1  1  0  0  0
  3 78  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  6  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-10,13-dimethyl-17-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHYOQNUELFTYRT-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
466.31168112

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.31168112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
12  22  5
17  27  6
26  2  5
6  18  5
7  33  6
8  34  5
9  35  6

$$$$
